Stability and high-temperature superconductivity in hydrogenated chlorine

Recent computational studies confirmed by experiment have shown the occurrence of superconductivity in the compound H 3S at a temperature, Tc, near 200 K when the pressure is close to 200 GPa. It has become clear that classic electron–phonon coupling quantitatively explains the high-temperature superconductivity in this material. In this work, we investigate the possibility of discovering high-temperature superconductivity in the material H 3Cl. By performing electronic structure calculations and an extensive search over many crystal structures, we conclude that H 3Cl is metastable in the same Im3 ¯ m structure found for H 3S at high pressures. We then determine the angular momentum components of the density of states, the scattering phase shifts at the Fermi level, and using the Gaspari–Gyorffy formula, we calculate the electron–ion matrix element and the Hopfield parameter. Our calculated Hopfield parameters and an application of the McMillan–Allen–Dynes theory lead to a coupling constant λ= 1.07 , and critical temperature Tc= 109 K not as high as in H 3S.

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...